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BioLiP

PDB CCD ID: 88I
Number of entries in BioLiP: 3
Chemical formula: C37 H68 O6
InChI: InChI=1S/C37H68O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h29-36,38-39H,3-28H2,1-2H3/t29-,30-,31+,32+,33+,34+,35+,36+/m0/s1
InChIKey: TVBHUCPQEAPMPU-AFRALGOQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3CC(OC3=O)C)O)O
CACTVS 3.385CCCCCCCCCC[CH](O)[CH]1CC[CH](O1)[CH]2CC[CH](O2)[CH](O)CCCCCCCCCCCC[CH]3C[CH](C)OC3=O
CACTVS 3.385CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCCCC[C@H]3C[C@H](C)OC3=O
OpenEye OEToolkits 2.0.7CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCC[C@H]3C[C@@H](OC3=O)C)O)O
Name:(3~{S},5~{S})-5-methyl-3-[(13~{R})-13-oxidanyl-13-[(2~{R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{R})-1-oxidanylundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]oxolan-2-one
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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